GENERAL INFO

Title: 000224211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.598338968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4300 1.6262 0.0291 5.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8359 -83.1138 -103.9256 -2.8847 -0.0702 0.5053

JOB |

Energies

Energy Value Units
SCF Done: -688.598337918 Eh
Zero-point correction 0.253865 Eh
Thermal correction to Energy 0.266549 Eh
Thermal correction to Enthalpy 0.267493 Eh
Thermal correction to Gibbs Free Energy 0.215073 Eh
Sum of electronic and zero-point Energies -688.344473 Eh
Sum of electronic and thermal Energies -688.331789 Eh
Sum of electronic and thermal Enthalpies -688.330845 Eh
Sum of electronic and thermal Free Energies -688.383265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4284 -1.6317 0.0231 5.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3015 -83.1785 -103.9298 -2.5140 0.0514 -0.4086

Report data Creative Commons License
This HTML file Creative Commons License